%nprocshared=24 %mem=10gB %chk=smd-c5i8-1-ts4-2-4.chk #p wb97xd/genecp scrf=(smd,solvent=tetrahydrofuran) *** 0 1 Cu 1.07770100 0.42858200 -0.20329400 C 3.43491900 -1.91626900 1.69058700 P -1.76639500 -1.14261900 -0.67100100 P -0.15876500 2.04511000 1.14148600 C -1.43773700 1.54962700 2.38637200 C -3.27535900 0.58301000 4.28315200 C -0.99810600 0.91456200 3.55797000 C -2.81347200 1.70809500 2.19337400 C -3.72265800 1.22883000 3.13429100 C -1.90667900 0.43075800 4.49438000 H -3.19149400 2.20574800 1.30896400 H -4.78691300 1.36030600 2.96163100 H -3.98738200 0.20520300 5.01120500 C -3.24148900 -1.83362400 0.20843800 C -5.37613600 -2.83991800 1.72613600 C -4.44264000 -2.20602100 -0.40950400 C -3.13475200 -1.95707100 1.59799600 C -4.19112600 -2.46481700 2.35263900 C -5.50191400 -2.70530400 0.34307600 H -2.22098600 -1.65029000 2.09963800 H -4.08606700 -2.55545900 3.42996000 H -6.20455500 -3.22809700 2.31227800 C -2.55896700 -0.27630400 -2.09387400 C -3.71334900 1.24441900 -4.14689300 C -2.97036900 -0.88133500 -3.28276900 C -2.73717000 1.10100800 -1.97290500 C -3.32084400 1.87728000 -2.96967400 C -3.54059100 -0.12735200 -4.30684800 H -2.82777500 -1.94944100 -3.42023300 H -3.84771900 -0.61068400 -5.22938900 H -4.15490100 1.83649500 -4.94469800 C -0.95870100 3.35803800 0.12156500 C -1.97871100 5.17918100 -1.75637500 C -0.54649400 4.69336000 0.12359200 C -1.89937500 2.97448800 -0.83846000 C -2.43148800 3.86214600 -1.77125200 C -1.04860400 5.59743800 -0.80948100 H 0.19146000 5.03052700 0.84360600 H -0.70737700 6.62809000 -0.79917200 H -2.36862800 5.88208600 -2.48835100 C 0.98919900 3.02518700 2.20070500 C 2.83754500 4.46922800 3.73067600 C 2.35718800 2.93582900 1.93294500 C 0.55356100 3.85141400 3.24480500 C 1.47258700 4.56803000 4.00451100 C 3.27949000 3.65399200 2.69278500 H 2.70178100 2.29475000 1.12714000 H -0.50757700 3.93594200 3.46292500 H 1.12452200 5.20621600 4.81171200 H 4.34037200 3.56835600 2.47509500 H 3.55246300 5.02767000 4.32824900 C -1.07093200 -2.61578400 -1.55180200 C 0.22529000 -4.71787600 -2.88885400 C -1.61701000 -3.90447700 -1.54206900 C 0.13248100 -2.38572300 -2.24220600 C 0.77598200 -3.43224100 -2.89968600 C -0.97554400 -4.94974500 -2.21567700 H -2.54974200 -4.09795700 -1.01945100 H 0.52611100 -1.36525400 -2.28029400 H 1.70722000 -3.24336900 -3.42666000 H -1.41804600 -5.94237800 -2.21435300 H 0.72407000 -5.53142000 -3.40827800 H 0.06619700 0.80973200 3.75591100 H -4.55705800 -2.09897600 -1.48457200 H -1.54035400 -0.06080200 5.39084400 H -6.42851800 -2.98633700 -0.14983800 O -2.32198100 1.67470300 -0.79985600 C -3.48204100 3.35902100 -2.73240700 C 2.37030700 -1.08888900 2.41099400 H 2.35296700 -1.32701000 3.47961800 H 2.60389500 -0.01996600 2.34595100 C 1.00343000 -1.28863000 1.82756500 H 0.17744200 -0.67494400 2.15494000 H 0.86410700 -1.76250400 0.87061900 O 0.40479200 0.87331500 -2.06347600 C 1.00225100 1.59598100 -3.06938900 C 1.52540600 2.95723700 -2.55882000 C 2.18988900 0.83890000 -3.71159700 C -0.03342900 1.87299400 -4.18161900 H 0.69464200 3.55870500 -2.17331200 H 2.23607600 2.79847000 -1.73643200 H 2.03409100 3.53910600 -3.34140300 H 1.86128100 -0.15346900 -4.04842300 H 2.60349800 1.36998100 -4.58104300 H 3.00204200 0.69944400 -2.99059000 H 0.40348900 2.38541800 -5.05096100 H -0.47521600 0.92801400 -4.52133700 H -0.84251100 2.49794400 -3.79028300 H 4.42302400 -1.51165800 1.93587600 H 3.41934400 -2.94767800 2.06910300 C 3.25006700 -1.91282700 0.16538200 H 4.16744800 -2.33793600 -0.27897900 H 2.45899000 -2.62570500 -0.11780400 C 2.88048200 -0.55733400 -0.43235500 H 2.75966000 -0.71831700 -1.51073600 C 4.02614100 0.47469500 -0.23338300 H 3.76266300 1.41862300 -0.72912700 H 4.15856900 0.70305200 0.83431100 B 5.37416800 -0.06568900 -0.82484800 O 6.35850200 -0.67653300 -0.07772900 O 5.66815800 -0.05757400 -2.17041700 C 7.31717200 -1.23305000 -0.97850600 H 8.32639900 -0.97513600 -0.64593200 H 7.21601600 -2.32439400 -0.97381600 C 6.96602000 -0.62487800 -2.34828500 H 6.93274700 -1.37262600 -3.14539500 H 7.66465500 0.16662800 -2.64111500 H -4.47983400 3.55840600 -2.31513700 H -3.42435700 3.90524300 -3.67964400 Br 0.19445700 -3.20993500 3.01898200 K 0.87573100 -4.69270400 0.28640400 Cu 0 S 1 1.00 8.1760000 1.0000000 S 1 1.00 2.5680000 1.0000000 S 1 1.00 0.9587000 1.0000000 S 1 1.00 0.1153000 1.0000000 S 1 1.00 0.0396000 1.0000000 P 1 1.00 25.6300000 1.0000000 P 1 1.00 3.1660000 1.0000000 P 1 1.00 1.0230000 1.0000000 P 1 1.00 0.0860000 1.0000000 P 1 1.00 0.0240000 1.0000000 D 3 1.00 41.3400000 0.0465424 11.4200000 0.2227824 3.8390000 0.4539059 D 1 1.00 1.2300000 1.0000000 D 1 1.00 0.3102000 1.0000000 F 1 1.00 3.5250000 1.0000000 **** P 0 S 1 1.00 1.5160000 1.0000000 S 1 1.00 0.3369000 1.0000000 S 1 1.00 0.1211000 1.0000000 P 1 1.00 3.7050000 1.0000000 P 1 1.00 0.3934000 1.0000000 P 1 1.00 0.1190000 1.0000000 P 1 1.00 0.0298000 1.0000000 D 1 1.00 0.3640000 1.0000000 **** Br 0 S 1 1.00 1.1590000 1.0000000 S 1 1.00 0.7107000 1.0000000 S 1 1.00 0.1905000 1.0000000 P 1 1.00 2.6910000 1.0000000 P 1 1.00 0.4446000 1.0000000 P 1 1.00 0.1377000 1.0000000 P 1 1.00 0.0376000 1.0000000 D 1 1.00 0.4340000 1.0000000 **** K 0 S 1 1.00 3.0720000 1.0000000 S 1 1.00 0.6752000 1.0000000 S 1 1.00 0.2545000 1.0000000 S 1 1.00 0.0529000 1.0000000 S 1 1.00 0.0209000 1.0000000 P 1 1.00 8.2330000 1.0000000 P 1 1.00 0.9526000 1.0000000 P 1 1.00 0.3013000 1.0000000 P 1 1.00 0.0376000 1.0000000 P 1 1.00 0.0140000 1.0000000 **** C H O B 0 6-311++g** **** CU 0 CU-ECP 2 10 d-ul potential 3 1 511.9951763 -10.0000000 2 93.2801074 -72.5548282 2 23.2206669 -12.7450231 s-ul potential 4 0 173.1180854 3.0000000 1 185.2419886 23.8351825 2 73.1517847 473.8930488 2 14.6884157 157.6345823 p-ul potential 4 0 100.7191369 5.0000000 1 130.8345665 6.4990936 2 53.8683720 351.4605395 2 14.0989469 85.5016036 P 0 P-ECP 2 10 d-ul potential 5 1 462.1211423 -10.0000000 2 93.6863701 -79.4864658 2 21.2349094 -28.3668251 2 6.3388415 -9.8577589 2 2.0620684 -1.0163783 s-ul potential 5 0 78.0831823 3.0000000 1 58.9576810 12.9104154 2 36.0571255 150.0250298 2 11.2464453 71.7083146 2 2.6757561 23.0397012 p-ul potential 6 0 75.1617880 5.0000000 1 57.4544041 6.3446507 2 47.9481748 198.5585104 2 18.4588360 111.1470820 2 5.9414190 40.3944144 2 1.8487507 6.4483233 BR 0 BR-ECP 3 28 f-ul potential 4 1 213.6143969 -28.0000000 2 41.0585380 -134.9268852 2 8.7086530 -41.9271913 2 2.6074661 -5.9336420 s-ul potential 4 0 54.1980682 3.0000000 1 32.9053558 27.3430642 2 13.6744890 118.8028847 2 3.0341152 43.4354876 p-ul potential 5 0 54.2563340 5.0000000 1 26.0095593 25.0504252 2 28.2012995 92.6157463 2 9.4341061 95.8249016 2 2.5321764 26.2684983 d-ul potential 5 0 87.6328721 3.0000000 1 61.7373377 22.5533557 2 32.4385104 178.1241988 2 8.7537199 76.9924162 2 1.6633189 9.4818270 K 0 K-ECP 2 10 d-ul potential 5 1 1067.1081575 -10.0000000 2 218.4185142 -124.3469306 2 50.0433502 -43.9937468 2 14.9374500 -16.5946158 2 5.0996937 -1.8728686 s-ul potential 3 0 16.5503988 3.0000000 1 19.1641591 10.4828609 2 4.8910684 45.4561569 p-ul potential 5 0 95.3645855 5.0000000 1 119.1209062 5.5748307 2 57.0795815 309.6493189 2 17.4450910 125.5951809 2 4.4636131 23.1977649